(4E)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C30H38N2O7 — CID 6171171

About (4E)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

(4E)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 6171171) has the molecular formula C30H38N2O7 and a molecular weight of 538.64 g/mol. Its IUPAC name is (4E)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 6171171
• Molecular Formula: C30H38N2O7
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.27
• IUPAC Name: (4E)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(C2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC
• InChI: InChI=1S/C30H38N2O7/c1-4-5-16-39-24-11-10-21(20-25(24)37-3)27-26(28(33)22-8-6-9-23(19-22)36-2)29(34)30(35)32(27)13-7-12-31-14-17-38-18-15-31/h6,8-11,19-20,27,33H,4-5,7,12-18H2,1-3H3/b28-26+
• InChIKey: RJPQXGLWJQVQJG-BYCLXTJYSA-N
• XLogP: 4.03
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.64
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 6171171) is (4E)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is CCCCOc1ccc(C2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC.

What is the InChIKey of (4E)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The InChIKey is RJPQXGLWJQVQJG-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H38N2O7/c1-4-5-16-39-24-11-10-21(20-25(24)37-3)27-26(28(33)22-8-6-9-23(19-22)36-2)29(34)30(35)32(27)13-7-12-31-14-17-38-18-15-31/h6,8-11,19-20,27,33H,4-5,7,12-18H2,1-3H3/b28-26+.

What are the key properties of (4E)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

(4E)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 538.64 g/mol, XLogP of 4.03, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6171171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).